N-[1-(pyrimidin-4-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 480090
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c2sccc2ncn1)N1CCC(NC(c2ncncc2)C)CC1
• Canonical SMILES: CC(c1ccncn1)NC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H20N6S/c1-12(14-2-6-18-10-19-14)22-13-3-7-23(8-4-13)17-16-15(5-9-24-16)20-11-21-17/h2,5-6,9-13,22H,3-4,7-8H2,1H3
• InChIKey: GQZVLMRKIHDFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-4-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(pyrimidin-4-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(1-pyrimidin-4-ylethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60639334
• LogD (pH = 7.4): 1.1084008
• Log P: 2.109069
• 摩尔折射率: 95.8375 cm^3
• 极化性: 37.340294 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.17
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4